N-(2,6-dimethyl-3-oxohept-1-en-4-yl)acetamide

C11H19NO2 — CID 89434578

IUPACN-(2,6-dimethyl-3-oxohept-1-en-4-yl)acetamide
SMILESC=C(C)C(=O)C(CC(C)C)NC(C)=O
InChIInChI=1S/C11H19NO2/c1-7(2)6-10(12-9(5)13)11(14)8(3)4/h7,10H,3,6H2,1-2,4-5H3,(H,12,13)
InChIKeyMIHXGTLPTWSFDC-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.68
Rot. Bonds5

About N-(2,6-dimethyl-3-oxohept-1-en-4-yl)acetamide

N-(2,6-dimethyl-3-oxohept-1-en-4-yl)acetamide (PubChem CID 89434578) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is N-(2,6-dimethyl-3-oxohept-1-en-4-yl)acetamide.

Molecular Properties

Compound NameN-(2,6-dimethyl-3-oxohept-1-en-4-yl)acetamide
PubChem CID89434578
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC NameN-(2,6-dimethyl-3-oxohept-1-en-4-yl)acetamide
SMILESC=C(C)C(=O)C(CC(C)C)NC(C)=O
InChIInChI=1S/C11H19NO2/c1-7(2)6-10(12-9(5)13)11(14)8(3)4/h7,10H,3,6H2,1-2,4-5H3,(H,12,13)
InChIKeyMIHXGTLPTWSFDC-UHFFFAOYSA-N
XLogP1.68
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethyl-3-oxohept-1-en-4-yl)acetamide?
The IUPAC name of N-(2,6-dimethyl-3-oxohept-1-en-4-yl)acetamide (CID 89434578) is N-(2,6-dimethyl-3-oxohept-1-en-4-yl)acetamide.
What is the SMILES notation for N-(2,6-dimethyl-3-oxohept-1-en-4-yl)acetamide?
The canonical SMILES for N-(2,6-dimethyl-3-oxohept-1-en-4-yl)acetamide is C=C(C)C(=O)C(CC(C)C)NC(C)=O.
What is the InChIKey of N-(2,6-dimethyl-3-oxohept-1-en-4-yl)acetamide?
The InChIKey is MIHXGTLPTWSFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-7(2)6-10(12-9(5)13)11(14)8(3)4/h7,10H,3,6H2,1-2,4-5H3,(H,12,13).
What are the key properties of N-(2,6-dimethyl-3-oxohept-1-en-4-yl)acetamide?
N-(2,6-dimethyl-3-oxohept-1-en-4-yl)acetamide has a molecular weight of 197.28 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethyl-3-oxohept-1-en-4-yl)acetamide is sourced from PubChem (CID 89434578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).